constant pressure reconsidered (fwd)

• To: Water Science Network <water@gibbs.oit.unc.edu>
• Subject: constant pressure reconsidered (fwd)
• From: Water Science Network Administrator <wsn-adm@mmlds1.pha.unc.edu>
• Date: Wed, 16 Mar 1994 18:16:28 -0500 (EST)

Sender: jay_banks@merck.com (Jay Banks)
Subject: WSN: constant pressure reconsidered

On second thought, I think the way to calculate distribution functions
from constant pressure simulations is NOT to collect histograms of
scaled coordinates, but rather to use "absolute" coordinates at each
step.  The point is, you WANT to be averaging over different volumes,
and you WANT configurations at the "wrong" volume to have high energy
and thus low weight in the average.

I'd still welcome comment on this, and suggestions for where to read
more (or who to talk to who has done it).

jay

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